Reaction Details Report a problem with these data
Target
Choline kinase alpha
Ligand
BDBM50579786
Substrate
n/a
Meas. Tech.
ChEMBL_2145375 (CHEMBL5029655)
IC50
31±n/a nM
Citation
 Quartieri, F; Nesi, M; Avanzi, NR; Borghi, D; Casale, E; Corti, E; Cucchi, U; Donati, D; Fasolini, M; Felder, ER; Galvani, A; Giorgini, ML; Lomolino, A; Menichincheri, M; Orrenius, C; Perrera, C; Re Depaolini, S; Riccardi-Sirtori, F; Salsi, E; Isacchi, A; Gnocchi, P Identification of unprecedented ATP-competitive choline kinase inhibitors. Bioorg Med Chem Lett 51:0 (2021) [PubMed]  Article 
Target
Name:
Choline kinase alpha
Synonyms:
CHK | CHKA | CHKA_HUMAN | CKI | Choline kinase alpha
Type:
PROTEIN
Mol. Mass.:
52248.44
Organism:
Homo sapiens (Human)
Description:
ChEMBL_1290064
Residue:
457
Sequence:
MKTKFCTGGEAEPSPLGLLLSCGSGSAAPAPGVGQQRDAASDLESKQLGGQQPPLALPPPPPLPLPLPLPQPPPPQPPADEQPEPRTRRRAYLWCKEFLPGAWRGLREDEFHISVIRGGLSNMLFQCSLPDTTATLGDEPRKVLLRLYGAILQMRSCNKEGSEQAQKENEFQGAEAMVLESVMFAILAERSLGPKLYGIFPQGRLEQFIPSRRLDTEELSLPDISAEIAEKMATFHGMKMPFNKEPKWLFGTMEKYLKEVLRIKFTEESRIKKLHKLLSYNLPLELENLRSLLESTPSPVVFCHNDCQEGNILLLEGRENSEKQKLMLIDFEYSSYNYRGFDIGNHFCEWMYDYSYEKYPFFRANIRKYPTKKQQLHFISSYLPAFQNDFENLSTEEKSIIKEEMLLEVNRFALASHFLWGLWSIVQAKISSIEFGYMDYAQARFDAYFHQKRKLGV
  
Inhibitor
Name:
BDBM50579786
Synonyms:
CHEMBL5093152
Type:
Small organic molecule
Emp. Form.:
C22H29FN8OS
Mol. Mass.:
472.582
SMILES:
CC1(C)Cc2nc(NC(=O)[C@H]3CC[C@H](CC3)n3cnc4c(N)nc(F)nc34)sc2C(C)(C)N1 |r,wU:13.16,10.9,(42.91,-44.68,;44.24,-43.92,;42.91,-43.14,;44.56,-45.43,;46.02,-45.89,;46.64,-47.3,;48.17,-47.15,;49.2,-48.3,;50.71,-47.99,;51.73,-49.14,;51.19,-46.53,;50.17,-45.38,;50.65,-43.92,;52.15,-43.61,;53.19,-44.75,;52.7,-46.21,;52.63,-42.15,;51.73,-40.9,;52.64,-39.66,;54.1,-40.13,;55.43,-39.36,;55.42,-37.82,;56.76,-40.12,;56.77,-41.67,;58.1,-42.44,;55.43,-42.44,;54.1,-41.67,;48.5,-45.64,;47.16,-44.87,;46.84,-43.37,;47.24,-41.88,;48.33,-42.97,;45.39,-42.89,)|
Structure:
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